tribenuron_CONF43_octanol

Title:	tribenuron_CONF43_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425967
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H17N5O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
tribenuron_CONF43_octanol
S	1.625128	-0.128763	-1.501551
O	1.910739	-0.975854	-2.639643
O	1.622949	1.314432	-1.668036
O	0.945801	1.401660	1.199666
O	0.523974	-2.615660	-0.424475
O	2.814803	2.620754	1.327078
O	-3.210628	2.299102	-1.163603
N	0.102196	-0.464427	-0.921724
N	-1.525893	-1.791513	0.139211
N	-3.628056	-1.115893	0.772664
N	-2.306017	0.315558	-0.520646
N	-4.469616	0.976645	0.105911
C	2.754923	-0.556089	-0.198337
C	2.979760	0.298517	0.882757
C	3.503232	-1.712493	-0.359911
C	3.969634	-0.035424	1.798472
C	-0.248967	-1.683286	-0.419934
C	4.469109	-2.041719	0.577489
C	4.700721	-1.204947	1.655987
C	2.248658	1.576659	1.134541
C	-2.510352	-0.826717	0.127875
C	-1.848664	-3.051420	0.811579
C	-4.572960	-0.179724	0.741790
C	-3.315828	1.166151	-0.514702
C	-5.847779	-0.472621	1.449497
C	0.137432	2.558543	1.428814
C	-2.019642	2.567783	-1.904554
H	-0.594361	0.292877	-0.922046
H	3.346427	-2.357926	-1.211715
H	4.163088	0.620140	2.637320
H	5.044317	-2.949125	0.453901
H	5.458741	-1.454046	2.386423
H	-2.713265	-3.522107	0.350125
H	-1.004929	-3.724635	0.733733
H	-2.059465	-2.877962	1.864122
H	-5.671481	-1.062143	2.347057
H	-6.374271	0.443469	1.706890
H	-6.498591	-1.059757	0.796944
H	0.365316	3.014061	2.392580
H	0.267959	3.297689	0.638741
H	-0.890189	2.207711	1.435601
H	-2.188886	3.523057	-2.393861
H	-1.836979	1.804404	-2.661009
H	-1.151695	2.652412	-1.250656

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C13	1.776911
S1	N8	1.663788
S1	O3	1.452768
S1	O2	1.447201
O4	C26	1.429807
O4	C20	1.316170
O5	C17	1.211107
O6	C20	1.203214
O7	C27	1.428162
O7	C24	1.309854
N8	C17	1.364084
N8	H28	1.028932
N9	C22	1.464113
N9	C17	1.398176
N9	C21	1.378448
N10	C23	1.330492
N10	C21	1.322361
N11	C21	1.329332
N11	C24	1.320326
N12	C24	1.323745
N12	C23	1.323711
C13	C14	1.396305
C13	C15	1.386846
C14	C20	1.493838
C14	C16	1.389209
C15	C18	1.385650
C15	H29	1.080158
C16	C19	1.386569
C16	H30	1.082060
C18	C19	1.384554
C18	H31	1.081445
C19	H32	1.081749
C22	H35	1.087369
C22	H33	1.087208
C22	H34	1.082205
C23	C25	1.487213
C25	H38	1.092754
C25	H36	1.088224
C25	H37	1.087504
C26	H39	1.090079
C26	H40	1.089766
C26	H41	1.085879
C27	H43	1.090109
C27	H44	1.089989
C27	H42	1.086560

Solvation input


CPCM Dielectric	-0.04468981Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1705.34099681	Eh
Nuclear Repulsion	2907.67579484	Eh
Electronic Energy	-4613.01679166	Eh
One Electron Energy	-8116.87295453	Eh
Two Electron Energy	3503.85616287	Eh
Potential Energy	-3404.53510857	Eh
Kinetic Energy	1699.19411175	Eh
Virial Ratio	2.00361753
Dispersion correction	-0.025936421	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.64204	10.13688	-1.50516
y	-0.50486	-0.27672	-0.78158
z	9.20667	-7.07386	2.13282
μ [Debye]			6.92624

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.34099681	Eh
Final Single Point Energy	-1705.36693323
CPCM Dielectric	-0.04468981	Eh
Nuclear Repulsion	2907.67579484	Eh
Dispersion correction	-0.025936421	Eh

Report data

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